
 CHEMBL2114398

 66 68  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2114398

>  <PubChem CID>
71458099

>  <Formula>
C27H26ClF6N3O3

>  <Molecular Weight>
589.963000

>  <IUPAC Name>
N-[(E,2S)-1-(4-chlorophenyl)-5-oxo-5-[[(3S)-2-oxoazepan-3-yl]amino]pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C(CC1=CC=C(C=C1)Cl)C=CC(=O)NC2CCCCNC2=O)C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CN([C@@H](CC1=CC=C(C=C1)Cl)/C=C/C(=O)N[C@H]2CCCCNC2=O)C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H26ClF6N3O3/c1-37(25(40)17-13-18(26(29,30)31)15-19(14-17)27(32,33)34)21(12-16-5-7-20(28)8-6-16)9-10-23(38)36-22-4-2-3-11-35-24(22)39/h5-10,13-15,21-22H,2-4,11-12H2,1H3,(H,35,39)(H,36,38)/b10-9+/t21-,22+/m1/s1

>  <InChI Key>
ATMHFQDWDFHUDF-BBDDESMNSA-N

